1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1H-1,2,3-triazole

• ChemBase编号: 560502
• 分子式: C23H21N5O3
• 平均质量: 415.44454
• 单一同位素质量: 415.16443956
• SMILES: c1(nnn(c1)CC1Oc2c(OC1)cccc2)C(=O)N1Cc2c(c3c([nH]2)cccc3)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)[nH]c1c2cccc1)c1nnn(c1)CC1COc2c(O1)cccc2
• InChI: InChI=1S/C23H21N5O3/c29-23(27-10-9-17-16-5-1-2-6-18(16)24-19(17)12-27)20-13-28(26-25-20)11-15-14-30-21-7-3-4-8-22(21)31-15/h1-8,13,15,24H,9-12,14H2
• InChIKey: CATOVIXDHZKQNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1H-1,2,3-triazole
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-4-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,2,3-triazole
• 别名: 2-{[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.368503
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8618178
• LogD (pH = 7.4): 2.861818
• Log P: 2.861818
• 摩尔折射率: 125.421 cm^3
• 极化性: 44.35404 Å^3
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.63
• LOG S: -5.88
• 极化表面积: 85.27 Å^2
• 可自由旋转的化学键: 3